2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide

C12H12BrF2N3O — CID 86796645

IUPAC2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2N3O/c1-18(4-2-3-16)11(19)7-17-12-9(13)5-8(14)6-10(12)15/h5-6,17H,2,4,7H2,1H3
InChIKeyXIJSFDYBQDJKKL-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.51
Rot. Bonds5

About 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide

2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 86796645) has the molecular formula C12H12BrF2N3O and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID86796645
Molecular FormulaC12H12BrF2N3O
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2N3O/c1-18(4-2-3-16)11(19)7-17-12-9(13)5-8(14)6-10(12)15/h5-6,17H,2,4,7H2,1H3
InChIKeyXIJSFDYBQDJKKL-UHFFFAOYSA-N
XLogP2.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide (CID 86796645) is 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CNc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is XIJSFDYBQDJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O/c1-18(4-2-3-16)11(19)7-17-12-9(13)5-8(14)6-10(12)15/h5-6,17H,2,4,7H2,1H3.
What are the key properties of 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide?
2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 332.15 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-difluoroanilino)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 86796645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).